2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
C33H32F5NO5 — CID 153431138
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C33H32F5NO5/c1-16-13-25-20(10-11-39(25)30(40)18-8-9-22(23(34)14-18)33(36,37)38)27(26(16)29(31(41)42)44-32(3,4)5)21-15-24(35)28-19(17(21)2)7-6-12-43-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,41,42)
InChIKeyFRIUGIKYTQOFCQ-UHFFFAOYSA-N
MW617.61 g/mol
LogP7.74
Rot. Bonds5
About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 153431138) has the molecular formula C33H32F5NO5 and a molecular weight of 617.61 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
|---|---|
| PubChem CID | 153431138 |
| Molecular Formula | C33H32F5NO5 |
| Molecular Weight | 617.61 g/mol |
| Exact Mass | 617.22 |
| IUPAC Name | 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
| SMILES | Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(C(F)(F)F)c(F)c1 |
| InChI | InChI=1S/C33H32F5NO5/c1-16-13-25-20(10-11-39(25)30(40)18-8-9-22(23(34)14-18)33(36,37)38)27(26(16)29(31(41)42)44-32(3,4)5)21-15-24(35)28-19(17(21)2)7-6-12-43-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,41,42) |
| InChIKey | FRIUGIKYTQOFCQ-UHFFFAOYSA-N |
| XLogP | 7.74 |
| TPSA | 76.07 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 617.61 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 153431138) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FRIUGIKYTQOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5NO5/c1-16-13-25-20(10-11-39(25)30(40)18-8-9-22(23(34)14-18)33(36,37)38)27(26(16)29(31(41)42)44-32(3,4)5)21-15-24(35)28-19(17(21)2)7-6-12-43-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,41,42).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 617.61 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 153431138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 153431138 — identifiers, structure, computed properties (public domain)
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